5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C28H26BrClF4N8 — CID 175206403

About 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 175206403) has the molecular formula C28H26BrClF4N8 and a molecular weight of 665.92 g/mol. Its IUPAC name is 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 175206403
• Molecular Formula: C28H26BrClF4N8
• Molecular Weight: 665.92 g/mol
• Exact Mass: 664.11
• IUPAC Name: 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1Br)c1nnn(C2(C(F)F)CC2)c1F
• InChI: InChI=1S/C28H26BrClF4N8/c1-13-15(5-6-18(31)38-13)22(24-25(32)42(41-40-24)28(7-8-28)26(33)34)39-17-9-16(30)23-19(20(17)29)21(14(10-35)11-36-23)37-12-27(2,3)4/h5-6,9,11,22,26,39H,7-8,12H2,1-4H3,(H,36,37)
• InChIKey: ZDCQBTVFRULIPR-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.92
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 175206403) is 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The canonical SMILES for 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cc1nc(F)ccc1C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1Br)c1nnn(C2(C(F)F)CC2)c1F.

What is the InChIKey of 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is ZDCQBTVFRULIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClF4N8/c1-13-15(5-6-18(31)38-13)22(24-25(32)42(41-40-24)28(7-8-28)26(33)34)39-17-9-16(30)23-19(20(17)29)21(14(10-35)11-36-23)37-12-27(2,3)4/h5-6,9,11,22,26,39H,7-8,12H2,1-4H3,(H,36,37).

What are the key properties of 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 665.92 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 175206403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).